tert-butyl N-[2-[3-[[(E)-4-methylpent-2-enoyl]amino]anilino]-2-oxoethyl]carbamate

C19H27N3O4 — CID 108917267

IUPACtert-butyl N-[2-[3-[[(E)-4-methylpent-2-enoyl]amino]anilino]-2-oxoethyl]carbamate
SMILESCC(C)/C=C/C(=O)Nc1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H27N3O4/c1-13(2)9-10-16(23)21-14-7-6-8-15(11-14)22-17(24)12-20-18(25)26-19(3,4)5/h6-11,13H,12H2,1-5H3,(H,20,25)(H,21,23)(H,22,24)/b10-9+
InChIKeyNOXMELXFAGTOPU-MDZDMXLPSA-N
MW361.44 g/mol
LogP3.30
Rot. Bonds6

About tert-butyl N-[2-[3-[[(E)-4-methylpent-2-enoyl]amino]anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[3-[[(E)-4-methylpent-2-enoyl]amino]anilino]-2-oxoethyl]carbamate (PubChem CID 108917267) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[[(E)-4-methylpent-2-enoyl]amino]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[[(E)-4-methylpent-2-enoyl]amino]anilino]-2-oxoethyl]carbamate
PubChem CID108917267
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Nametert-butyl N-[2-[3-[[(E)-4-methylpent-2-enoyl]amino]anilino]-2-oxoethyl]carbamate
SMILESCC(C)/C=C/C(=O)Nc1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H27N3O4/c1-13(2)9-10-16(23)21-14-7-6-8-15(11-14)22-17(24)12-20-18(25)26-19(3,4)5/h6-11,13H,12H2,1-5H3,(H,20,25)(H,21,23)(H,22,24)/b10-9+
InChIKeyNOXMELXFAGTOPU-MDZDMXLPSA-N
XLogP3.30
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[3-[[(E)-3-methylpent-2-enoyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917276
tert-butyl N-[2-oxo-2-[3-(pentanoylamino)anilino]ethyl]carbamate
CID 108917175
tert-butyl N-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]carbamate
CID 108917170
tert-butyl N-[2-oxo-2-[4-[[(E)-pent-2-enoyl]amino]anilino]ethyl]carbamate
CID 108917066
tert-butyl N-[2-(3-ethynylanilino)-2-oxoethyl]carbamate
CID 47451721
tert-butyl N-[2-[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917054
tert-butyl N-[2-[3-[(4-bromobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917109
tert-butyl N-[2-oxo-2-[3-[2-(4-propan-2-ylphenoxy)propanoylamino]anilino]ethyl]carbamate
CID 108917148
tert-butyl N-[2-[3-[(3-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917112
tert-butyl N-[2-[3-[(2-cyclohexylacetyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917245
tert-butyl N-[2-[3-[(2,2-dimethylpropanoylamino)methyl]anilino]-2-oxoethyl]carbamate
CID 108918539
tert-butyl N-[2-[3-[[2-(2-ethoxyphenoxy)acetyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917139

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[[(E)-4-methylpent-2-enoyl]amino]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[[(E)-4-methylpent-2-enoyl]amino]anilino]-2-oxoethyl]carbamate (CID 108917267) is tert-butyl N-[2-[3-[[(E)-4-methylpent-2-enoyl]amino]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[[(E)-4-methylpent-2-enoyl]amino]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[[(E)-4-methylpent-2-enoyl]amino]anilino]-2-oxoethyl]carbamate is CC(C)/C=C/C(=O)Nc1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[3-[[(E)-4-methylpent-2-enoyl]amino]anilino]-2-oxoethyl]carbamate?
The InChIKey is NOXMELXFAGTOPU-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-13(2)9-10-16(23)21-14-7-6-8-15(11-14)22-17(24)12-20-18(25)26-19(3,4)5/h6-11,13H,12H2,1-5H3,(H,20,25)(H,21,23)(H,22,24)/b10-9+.
What are the key properties of tert-butyl N-[2-[3-[[(E)-4-methylpent-2-enoyl]amino]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[3-[[(E)-4-methylpent-2-enoyl]amino]anilino]-2-oxoethyl]carbamate has a molecular weight of 361.44 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[[(E)-4-methylpent-2-enoyl]amino]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108917267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).